(3E)-3-iodo-2-methylhexa-1,3,5-triene

C7H9I — CID 122592605

IUPAC(3E)-3-iodo-2-methylhexa-1,3,5-triene
SMILESC=C/C=C(/I)C(=C)C
InChIInChI=1S/C7H9I/c1-4-5-7(8)6(2)3/h4-5H,1-2H2,3H3/b7-5+
InChIKeyFMCXWVWHKDDRQJ-FNORWQNLSA-N
MW220.05 g/mol
LogP3.07
Rot. Bonds2

About (3E)-3-iodo-2-methylhexa-1,3,5-triene

(3E)-3-iodo-2-methylhexa-1,3,5-triene (PubChem CID 122592605) has the molecular formula C7H9I and a molecular weight of 220.05 g/mol. Its IUPAC name is (3E)-3-iodo-2-methylhexa-1,3,5-triene.

Molecular Properties

Compound Name(3E)-3-iodo-2-methylhexa-1,3,5-triene
PubChem CID122592605
Molecular FormulaC7H9I
Molecular Weight220.05 g/mol
Exact Mass219.97
IUPAC Name(3E)-3-iodo-2-methylhexa-1,3,5-triene
SMILESC=C/C=C(/I)C(=C)C
InChIInChI=1S/C7H9I/c1-4-5-7(8)6(2)3/h4-5H,1-2H2,3H3/b7-5+
InChIKeyFMCXWVWHKDDRQJ-FNORWQNLSA-N
XLogP3.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.05
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethane;(3E)-2-methylhexa-1,3,5-trien-3-ol
CID 144511153
(3E)-3-chloro-2-methylhexa-1,3,5-triene;ethane
CID 143207837
buta-1,3-diene;bis(2-methylprop-1-ene)
CID 157325462
ethane;(3Z,5E)-4-methyl-5-prop-1-en-2-ylocta-1,3,5,7-tetraene
CID 144917186
2-methyl-3-propan-2-ylhexa-1,3,5-triene
CID 123577070
ethane;(3E)-3-ethenyl-2-methylhexa-1,3,5-triene;2-methylprop-1-ene
CID 142058077
[(2Z)-penta-2,4-dien-2-yl]boronic acid
CID 89434988
(2E)-2-methylpenta-2,4-diene-1,1-diol
CID 142275116
(3Z,5E)-4-prop-1-en-2-ylhepta-1,3,5-triene
CID 142147647
(3Z,5E)-5-ethenyl-2,3,4-trimethylocta-1,3,5,7-tetraene
CID 144588079
ethane;(2E)-2-prop-1-en-2-ylpenta-2,4-dien-1-ol
CID 144981154
(2S)-3-methylhexa-3,5-dien-2-ol
CID 91237293

Frequently Asked Questions

What is the IUPAC name of (3E)-3-iodo-2-methylhexa-1,3,5-triene?
The IUPAC name of (3E)-3-iodo-2-methylhexa-1,3,5-triene (CID 122592605) is (3E)-3-iodo-2-methylhexa-1,3,5-triene.
What is the SMILES notation for (3E)-3-iodo-2-methylhexa-1,3,5-triene?
The canonical SMILES for (3E)-3-iodo-2-methylhexa-1,3,5-triene is C=C/C=C(/I)C(=C)C.
What is the InChIKey of (3E)-3-iodo-2-methylhexa-1,3,5-triene?
The InChIKey is FMCXWVWHKDDRQJ-FNORWQNLSA-N. The full InChI is InChI=1S/C7H9I/c1-4-5-7(8)6(2)3/h4-5H,1-2H2,3H3/b7-5+.
What are the key properties of (3E)-3-iodo-2-methylhexa-1,3,5-triene?
(3E)-3-iodo-2-methylhexa-1,3,5-triene has a molecular weight of 220.05 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-iodo-2-methylhexa-1,3,5-triene is sourced from PubChem (CID 122592605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).